4-ヨード-1H-イミダゾール

4-iodo-1H-imidazole

HCID 606522CAS 71759-89-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Ic1cnc[nH]1
InChIKey: BHCMXJKPZOPRNN-UHFFFAOYSA-N
分子式: C3H3IN2
平均分子量: 193.97 g/mol
単同位体質量: 193.9341

名称と識別子

優先名称: 4-iodo-1H-imidazole
IUPAC: 5-iodo-1H-imidazole
現地名: 4-ヨード-1H-イミダゾール
英語名: 4-Iodoimidazole
分子式: C3H3IN2
分子量: 193.97

名称と別名

4-Iodo-1H-imidazoleRefChem:524157676-945-3948-307-74-Iodoimidazole71759-89-25-iodo-1H-imidazole4(5)-IodoimidazoleMFCD01632213CHEMBL54135224(5)-Iodo-1(H)-imidazole5-iodoimidazole

名称をさらに表示

4-ヨード-1H-イミダゾール4-ヨードイミダゾール4(5)-ヨード-1(H)-イミダゾール4(5)-ヨードイミダゾールAKOS 913474-Iodimidazole4-lodoimidazole4(5)-IodoimidazoL4-Iodoimidazole, 90%4-Iodoimidazole(IIMD)

1H-Imidazole, 4-iodo-4-Iodo-1(H)-imidazole4-iodo-3H-imidazole4-iodo-imidazole4-Iodo-1H-imidazole #4-Iodoimidazole, AldrichCPRSCHEMBL111849SCHEMBL834961

データベース識別子

CAS: 71759-89-2
PubChem CID: 606522
DTXSID: DTXSID80345704
ChEMBL: CHEMBL5413522
EC Number: 676-945-3、948-307-7
Nikkaji: J1.263.464A

物性

構造計算による物性

XLogP: 0.5
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 48

物理化学的性質

融点: 137 · 137-138°C
沸点: 348.5 · 348.5±15.0 °C(Predicted)
比重(密度): 2.335 · 2.335±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
溶解性: メタノール（わずかに）
酸解離定数(Pka): 11.46 · 11.46±0.10(Predicted)
外見: 個体
色: 白色～淡黄色
BRN: 1616 · 1616
InChI: InChI=1S/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
InChIKey: BHCMXJKPZOPRNN-UHFFFAOYSA-N
SMILES: C1NC(I)=CN=1
CAS データベース: 71759 · 71759-89-2(CAS DataBase Reference)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (85.1%)；Skin Irrit. 2 (97.9%)；Eye Irrit. 2A (97.9%)；STOT SE 3 (95.7%)

Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2933299090
risk_code: 36/37/38-41
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-39

化学と産業

上流・下流製品情報

上流原料

2,4,5-トリヨード-1H-イミダゾール 4-iodo-1H-imidazole HCL 4,5-ジヨードイミダゾールヨウ化物イミダゾール N,N-ジメチルホルムアミド亜硫酸ナトリウム

下流製品

1-ベンジル-4-ヨード-1H-ピラゾール 4-ヨード-1-メチルイミダゾールヨウ化物 [4-(1H-IMIDAZOL-4-YL)-PHENYL]-METHANOL 4-(1H-IMIDAZOL-4-YL)PHENYL METHYL ETHER

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